GENERAL INFO

Title: Cat5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315352
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C22H31ClAuO2P
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1944.63097659 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1944.63097659 Eh
Zero-point correction 0.490262 Eh
Thermal correction to Energy 0.521058 Eh
Thermal correction to Enthalpy 0.522002 Eh
Thermal correction to Gibbs Free Energy 0.428182 Eh
Sum of electronic and zero-point Energies -1944.140715 Eh
Sum of electronic and thermal Energies -1944.109919 Eh
Sum of electronic and thermal Enthalpies -1944.108974 Eh
Sum of electronic and thermal Free Energies -1944.202795 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4054 5.2567 0.7354 9.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9597 -203.7038 -191.1423 -10.0891 -2.9660 -1.5984

JOB |

Energies

Energy Value Units
SCF Done: -1944.63097659 Eh

Energy Value Units
HF -1944.6309766 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1944.63097659 Eh

Energy Value Units
HF -1944.6309766 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4054 5.2567 0.7354 9.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9597 -203.7038 -191.1423 -10.0891 -2.9660 -1.5984

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